logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05851296

 MMsINC code: MMs03416892
Type: Neutral
Formula: C6H8N2O4S
SMILES:   S1CC(NC1=O)C(=O)NCC(O)=O
InChI:   InChI=1/C6H8N2O4S/c9-4(10)1-7-5(11)3-2-13-6(12)8-3/h3H,1-2H2,(H,7,11)(H,8,12)(H,9,10)/t3-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=19.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.206 g/mol  logS: -1.1282  SlogP: -0.9878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06624  Sterimol/B1: 2.40314  Sterimol/B2: 2.78876  Sterimol/B3: 3.38151
  Sterimol/B4: 4.62074  Sterimol/L: 13.0638 
 
 Surface and Volume Properties
  Accessible surface: 374.256  Positive charged surface: 208.702  Negative charged surface: 165.555  Volume: 161.125
  Hydrophobic surface: 96.2984  Hydrophilic surface: 277.9576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03416893
PUBCHEM-ZINC05851296